ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C22H19IN2O8 — CID 19664666

About ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19664666) has the molecular formula C22H19IN2O8 and a molecular weight of 566.30 g/mol. Its IUPAC name is ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19664666
• Molecular Formula: C22H19IN2O8
• Molecular Weight: 566.30 g/mol
• Exact Mass: 566.02
• IUPAC Name: ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OCC
• InChI: InChI=1S/C22H19IN2O8/c1-3-30-18-10-13(8-16(23)20(18)32-12-19(26)31-4-2)9-17-22(27)33-21(24-17)14-6-5-7-15(11-14)25(28)29/h5-11H,3-4,12H2,1-2H3/b17-9-
• InChIKey: HFBGGNSXJBRHKZ-MFOYZWKCSA-N
• XLogP: 3.88
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.30
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19664666) is ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is HFBGGNSXJBRHKZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H19IN2O8/c1-3-30-18-10-13(8-16(23)20(18)32-12-19(26)31-4-2)9-17-22(27)33-21(24-17)14-6-5-7-15(11-14)25(28)29/h5-11H,3-4,12H2,1-2H3/b17-9-.

What are the key properties of ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 566.30 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19664666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).